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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:35:14 UTC

Update Date

2023-02-21 17:29:34 UTC

HMDB ID

HMDB0059891

Secondary Accession Numbers

HMDB59891

Metabolite Identification

Common Name

Isoamyl 2-furoate

Description

Isoamyl 2-furoate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Isoamyl 2-furoate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds containing a furoic acid moiety, whose structure is characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

69203
  Mrv0541 12191221442D          

 27 27  0  0  0  0            999 V2000
    3.9410    0.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    0.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    1.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -1.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -0.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260   -1.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -0.0984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    0.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -2.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597   -2.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537   -1.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372   -1.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -0.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    2.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    2.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    1.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END

69203
  Mrv0541 12191221442D          

 27 27  0  0  0  0            999 V2000
    3.9410    0.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    0.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    1.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -1.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -0.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260   -1.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -0.0984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    0.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -2.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597   -2.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537   -1.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372   -1.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -0.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    2.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    2.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    1.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059891

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C([H])C([H])=C(O1)C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-8(2)5-7-13-10(11)9-4-3-6-12-9/h3-4,6,8H,5,7H2,1-2H3

> <INCHI_KEY>
FPBZWZKAUPNMMV-UHFFFAOYSA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.2164

> <EXACT_MASS>
182.094294314

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.614188178609375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl furan-2-carboxylate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.647887535

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.618956763974911

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
48.8964

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 69203                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       7.357   0.259   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.326   1.336   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.181   2.796   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.606  -2.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.141  -1.723   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.821  -0.217   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.926  -3.706   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.751  -1.169   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.036   1.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.572   2.241   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.096   3.706   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.556   3.706   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080   2.241   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       9.897  -2.838   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       8.187  -1.757   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       9.009  -2.669   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       9.776  -0.184   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       8.954   0.728   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       9.992  -3.904   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      11.125  -4.640   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      11.860  -3.507   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      12.389  -1.878   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      12.460  -0.530   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      11.112  -0.459   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.657   4.478   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.995   4.478   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.172   1.946   0.000  0.00  0.00           H+0
CONECT    1    6    9                                                       
CONECT    2   10   13                                                       
CONECT    3    9                                                            
CONECT    4    5    7    8   14                                             
CONECT    5    4    6   15   16                                             
CONECT    6    1    5   17   18                                             
CONECT    7    4   19   20   21                                             
CONECT    8    4   22   23   24                                             
CONECT    9    1    3   10                                                  
CONECT   10    2    9   11                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13   26                                                  
CONECT   13    2   12   27                                                  
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18    6                                                            
CONECT   19    7                                                            
CONECT   20    7                                                            
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    8                                                            
CONECT   24    8                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

COMPND    HMDB0059891
HETATM    1  C1  UNL     1      -3.067   0.897   1.074  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.823   0.125  -0.184  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.728  -1.053  -0.348  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.359  -0.256  -0.307  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.556   1.028  -0.326  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.818   0.824  -0.436  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.608   0.128   0.445  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.046  -0.379   1.451  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.059  -0.039   0.249  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.897  -0.726   1.100  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.192  -0.659   0.574  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.045   0.084  -0.590  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.777   0.415  -0.721  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.814   1.971   0.958  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.136   0.821   1.395  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.477   0.445   1.894  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.022   0.828  -1.040  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.295  -1.758  -1.089  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.681  -0.687  -0.802  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.006  -1.537   0.606  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.125  -0.874   0.584  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.230  -0.847  -1.213  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.841   1.604   0.593  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.891   1.644  -1.185  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.631  -1.237   2.017  1.00  0.00           H  
HETATM   26  H13 UNL     1       6.100  -1.087   0.980  1.00  0.00           H  
HETATM   27  H14 UNL     1       5.880   0.325  -1.249  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   13
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Isoamyl 2-furoic acid	Generator
3-Methylbutyl furan-2-carboxylic acid	Generator

Chemical Formula

C₁₀H₁₄O₃

Average Molecular Weight

182.2164

Monoisotopic Molecular Weight

182.094294314

IUPAC Name

3-methylbutyl furan-2-carboxylate

Traditional Name

3-methylbutyl furan-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C(O1)C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C10H14O3/c1-8(2)5-7-13-10(11)9-4-3-6-12-9/h3-4,6,8H,5,7H2,1-2H3

InChI Key

FPBZWZKAUPNMMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Furoic acid and derivatives

Direct Parent

Furoic acid esters

Alternative Parents

Substituents

Furoic acid ester
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059891)

Source

Exogenous

Exogenous (HMDB: HMDB0059891)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	3.02	ALOGPS
logP	2.65	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	48.9 m³·mol⁻¹	ChemAxon
Polarizability	19.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.145	31661259
DarkChem	[M-H]-	137.102	31661259
DeepCCS	[M+H]+	148.692	30932474
DeepCCS	[M-H]-	146.866	30932474
DeepCCS	[M-2H]-	180.148	30932474
DeepCCS	[M+Na]+	154.67	30932474
AllCCS	[M+H]+	140.4	32859911
AllCCS	[M+H-H2O]+	136.6	32859911
AllCCS	[M+NH4]+	144.0	32859911
AllCCS	[M+Na]+	145.1	32859911
AllCCS	[M-H]-	142.4	32859911
AllCCS	[M+Na-2H]-	143.4	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.18 minutes	32390414
Predicted by Siyang on May 30, 2022	15.5194 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.3 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1848.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	522.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	194.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	322.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	181.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	616.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	686.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	121.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1241.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	461.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1436.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	415.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	405.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	439.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	471.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	20.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoamyl 2-furoate	[H]C1=C([H])C([H])=C(O1)C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	1934.4	Standard polar	33892256
Isoamyl 2-furoate	[H]C1=C([H])C([H])=C(O1)C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	1456.8	Standard non polar	33892256
Isoamyl 2-furoate	[H]C1=C([H])C([H])=C(O1)C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]	1334.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Isoamyl 2-furoate EI-B (Non-derivatized)	splash10-05fv-9100000000-0b7ffb243b20f03f28ce	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Isoamyl 2-furoate EI-B (Non-derivatized)	splash10-05fv-9100000000-0b7ffb243b20f03f28ce	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoamyl 2-furoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9000000000-38464954b8aac8c2921d	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoamyl 2-furoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 10V, Positive-QTOF	splash10-001i-3900000000-dabfa235e381843688e8	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 20V, Positive-QTOF	splash10-00di-9300000000-efaa17f6e08b0f91d2cd	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 40V, Positive-QTOF	splash10-0avi-9000000000-843068fb7096b3bc4697	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 10V, Negative-QTOF	splash10-001i-1900000000-65cc0c8fd8e0285783ed	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 20V, Negative-QTOF	splash10-03di-5900000000-ca90016ab14915348874	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 40V, Negative-QTOF	splash10-014i-9100000000-0c9a0a2a7448684cbc04	2016-09-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 10V, Positive-QTOF	splash10-01c0-9400000000-dfde08846c035188bbc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 20V, Positive-QTOF	splash10-00mk-9000000000-6f7be52a2c832fe83f44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 40V, Positive-QTOF	splash10-052o-9000000000-90fe68ee073a804048b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 10V, Negative-QTOF	splash10-014i-9500000000-f347dea01026e6c24c7b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 20V, Negative-QTOF	splash10-014i-9000000000-9d1cd0f67d035d602b38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoamyl 2-furoate 40V, Negative-QTOF	splash10-014i-9000000000-7729ebd40a6835dd0c8c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-17	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69203

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Isoamyl 2-furoate (HMDB0059891)

MOL for HMDB0059891 (Isoamyl 2-furoate)

3D MOL for HMDB0059891 (Isoamyl 2-furoate)

3D SDF for HMDB0059891 (Isoamyl 2-furoate)

3D-SDF for HMDB0059891 (Isoamyl 2-furoate)

PDB for HMDB0059891 (Isoamyl 2-furoate)

3D PDB for HMDB0059891 (Isoamyl 2-furoate)

SMILES for HMDB0059891 (Isoamyl 2-furoate)

INCHI for HMDB0059891 (Isoamyl 2-furoate)

Structure for HMDB0059891 (Isoamyl 2-furoate)

3D Structure for HMDB0059891 (Isoamyl 2-furoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra